Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7011193
Preview
| Coordinates | 7011193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H31 B9 N2 |
|---|---|
| Calculated formula | C16 H31 B9 N2 |
| SMILES | [BH]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]4%11[CH]%102[BH]91[BH]168[BH]734[H]1.c1([NH+](C)C)cccc2cccc(c12)N(C)C |
| Title of publication | Crystal and molecular structures of the nido-carborane anions, 7,9- and 2,9-C2B9H12− |
| Authors of publication | Fox, Mark A.; Goeta, Andrés E.; Hughes, Andrew K.; Johnson, Andrew L. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2002 |
| Journal issue | 10 |
| Pages of publication | 2132 |
| a | 8.456 ± 0.001 Å |
| b | 10.317 ± 0.001 Å |
| c | 12.945 ± 0.001 Å |
| α | 68.443 ± 0.003° |
| β | 84.683 ± 0.003° |
| γ | 76.976 ± 0.003° |
| Cell volume | 1023.26 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7011193.cif |
| 179815 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/11. |
7011193.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7011193.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011193.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011193.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011193.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.